Related papers: A neural network-based four-body potential energy …
The repulsive interaction between two atoms at short distances is studied in order to explore the range of validity of standard first-principles simulation techniques and improve the available short-range potentials for the description of…
Using a relativistic nuclear optical potential consisting of a Lorentz scalar, $V_{s}$, and the time-like component of a four-vector potential, $V_{0}$, we calculate elastic scattering differential cross sections and polarizations for…
Experimental evidence exists that the $\Xi$-nucleus interaction is attractive. We search for $NN\Xi$ and $NNN\Xi$ bound systems on the basis of the AV8 $NN$ potential combined with either a phenomenological Nijmegen $\Xi N$ potential or a…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
Simple models for spherical particles with a soft shell have been shown to self-assemble into numerous crystal phases and even quasicrystals. However, most of these models rely on a simple pairwise interaction, which is usually a valid…
A many-body theory approach developed by the authors [Phys. Rev. A 70, 032720 (2004)] is applied to positron bound states and annihilation rates in atomic systems. Within the formalism, full account of virtual positronium (Ps) formation is…
Four identical spinless bosons with purely attractive two-body short-range interactions and repulsive three-body interactions under external spherically symmetric harmonic confinement are considered. The repulsive three-body potential…
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
Electron-electron correlation forms the basis of difficulties encountered in many-body physics. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in the correlation. In an…
A survey is presented of various aspects of the interaction of charged particles with solids. In the framework of many-body perturbation theory, we study the nonlinear interaction of charged particles with a free gas of interacting…
Commonly used semilocal density functional approximations for the exchange-correlation energy fail badly when the true two dimensional limit is approached. We show, using a quasi-two-dimensional uniform electron gas in the infinite barrier…
The study of molecular impurities in $para$-hydrogen ($p$H$\rm_2$) clusters is key to push forward our understanding of intra- and intermolecular interactions including their impact on the superfluid response of this bosonic quantum…
We present an exhaustive study of more than 250 ab initio potential energy surfaces (PESs) of the model dipeptide HCO-L-Ala-NH2. The model chemistries (MCs) used are constructed as homo- and heterolevels involving possibly different RHF and…
The combination of neural network potential (NNP) with molecular simulations plays an important role in an efficient and thorough understanding of a molecular system's potential energy surface (PES). However, grasping the interplay between…
A four-dimensional potential energy surface for the interaction between He and HCN with vibrational bending is presented. Ab initio calculations were carried out at the coupled-cluster level with single and double excitations and a…
Motivated by recent observations of symmtry broken phases in lightly-doped multilayer graphene, we investigate magnetic phase transitions in a generalized electron gas model with four-component electron spin. This model simplifies the…
We investigate the $^{9}_{\phi}$Be and $^{6}_{\phi\phi}$He $\phi$ mesic nuclei within the framework of the three-body cluster model as the $\phi$+$\alpha$+$\alpha$ and $\phi$+$\phi$+$\alpha$ systems, using the Faddeev formalism in…
We study a system of $A$ identical interacting bosons trapped by an external field by solving ab initio the many-body Schroedinger equation. A complete solution by using, for example, the traditional hyperspherical harmonics (HH) basis…
A shell model study of the low energy region of the spectra in Ge isotopes for $38\leq N\leq 50$ is presented, analyzing the excitation energies, quadrupole moments, $B(E2)$ values and occupation numbers. The theoretical results have been…